package wishartlab.cfmid_plus.fragmentation;

import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IChemObjectBuilder;
import org.openscience.cdk.interfaces.IMolecularFormula;
import org.openscience.cdk.silent.SilentChemObjectBuilder;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.tools.manipulator.MolecularFormulaManipulator;

import wishartlab.cfmid_plus.molecules.StructureExplorer;

//public class TestMassCalculation {
//	public static void main(String[] args) throws Exception{
//		//String smiles = "Oc1ccc2c(oc(cc2=[O-])-c2ccccc2)c1O";
//		String smiles = "Oc1ccc2c(oc(cc2=O)-c2ccccc2)c1O";
//		IChemObjectBuilder 	builder = SilentChemObjectBuilder.getInstance();
//		SmilesParser sp = new SmilesParser(builder);
//		IAtomContainer oneMole = sp.parseSmiles(smiles);
//		IMolecularFormula m = MolecularFormulaManipulator.getMolecularFormula(oneMole);	
//		Double result = MolecularFormulaManipulator.getTotalExactMass(m);//StructureExplorer.getMajorIsotopeMass(oneMole);
//		System.out.println(result);
//	}
//
//}
